protocols::noesy_assign::ProtonResonance Class Reference

#include <ProtonResonance.hh>

Public Member Functions
	ProtonResonance ()
	ProtonResonance (core::Size label, core::Real freq, core::Real error, core::id::NamedAtomID const &id, core::chemical::AA, core::Real intensity)
	~ProtonResonance ()
virtual ResonanceOP	clone ()
virtual bool	match2D (core::Real proton_freq, core::Real proton_error, FoldResonance const &proton_folder, core::Real label_freq, core::Real label_error, FoldResonance const &label_folder, ResonancePairs &matches) const
	match the proton and corresponding label atom at same time More...
Public Member Functions inherited from protocols::noesy_assign::Resonance
	Resonance ()
	Resonance (core::Size label, core::Real freq, core::Real error, core::id::NamedAtomID const &id, core::chemical::AA, core::Real intensity=1.0)
	~Resonance ()
virtual void	write_to_stream (std::ostream &) const
	output More...
virtual void	write_to_stream (std::ostream &, core::chemical::AA aa) const
virtual core::Size	ambiguity () const
core::Size	label () const
	ResonanceID. More...
virtual core::Size	float_label (core::Size) const
core::id::NamedAtomID const &	atom () const
	Atom. More...
core::Size	resid () const
std::string const &	name () const
bool	is_proton () const
core::Real	freq () const
	resonance frequency (chemical shift) More...
core::Real	error () const
core::Real	tolerance () const
bool	match (core::Real freq, core::Real error, FoldResonance const &folder) const
	Resonance matches the given cross-peaks frequency. More...
void	add_connected_resonance (ResonanceAP ptr)
void	clear_connected_resonances ()
bool	has_connected_resonances () const
Resonance const &	first_connected_resonance () const
ResonanceIDs const &	connected_resonance_ids () const
ResonanceAPs const &	connected_resonances () const
virtual core::Real	pmatch (core::Real freq, core::Real error, FoldResonance const &folder) const
void	combine (std::deque< ResonanceOP > &last_resonances, bool drain)
core::chemical::AA	aa () const
core::Real	intensity () const
	in ILV-labelled proteins, the both LV methyls are labelled randomly with 50% probability, whereas I delta methyls are labelled 100% More...
void	set_intensity (core::Real setting)
CALIBRATION_ATOM_TYPE	calibration_atom_type () const
	classification for calibration... e.g., Backbone, sidechain, etc.. More...
core::Real	_pmatch (core::Real freq, core::Real error, FoldResonance const &folder) const

Private Types
typedef Resonance	Parent

Additional Inherited Members
Public Types inherited from protocols::noesy_assign::Resonance
typedef utility::vector1 < core::Size >	ResonanceIDs
typedef std::pair< core::Size, core::Size >	ResonancePair
typedef utility::vector1 < ResonancePair >	ResonancePairs
typedef utility::vector1 < ResonanceAP >	ResonanceAPs

Detailed Description

ProtonResonance combines resonanceID (label), chemical shift (freq), tolerance (error), and the assigned atom (atom, name, resid) (provided accessor methods of "ProtonResonance": label, atom, resid, name, freq, error, tolerance, calibration_atom_type )

Member Typedef Documentation

typedef Resonance protocols::noesy_assign::ProtonResonance::Parent

private

Constructor & Destructor Documentation

protocols::noesy_assign::ProtonResonance::ProtonResonance

(

)

Referenced by clone().

protocols::noesy_assign::ProtonResonance::ProtonResonance	(	core::Size	label,
		core::Real	freq,
		core::Real	error,
		core::id::NamedAtomID const &	id,
		core::chemical::AA	aa,
		core::Real	intensity
	)

protocols::noesy_assign::ProtonResonance::~ProtonResonance

(

)

Member Function Documentation

virtual ResonanceOP protocols::noesy_assign::ProtonResonance::clone ( )

inlinevirtual

Implements protocols::noesy_assign::Resonance.

References ProtonResonance().

bool protocols::noesy_assign::ProtonResonance::match2D ( core::Real  proton_freq, core::Real  proton_error, FoldResonance const &  proton_folder, core::Real  label_freq, core::Real  label_error, FoldResonance const &  label_folder, ResonancePairs &  matches  ) const

virtual

match the proton and corresponding label atom at same time

Implements protocols::noesy_assign::Resonance.

References protocols::noesy_assign::Resonance::first_connected_resonance(), protocols::noesy_assign::Resonance::has_connected_resonances(), protocols::noesy_assign::Resonance::label(), and protocols::noesy_assign::Resonance::match().

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The documentation for this class was generated from the following files:

• src/protocols/noesy_assign/ProtonResonance.hh
• src/protocols/noesy_assign/ProtonResonance.cc